2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propane-2-sulfonamide

C29H30Cl4F2N6O4S — CID 160967586

About 2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propane-2-sulfonamide

2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propane-2-sulfonamide (PubChem CID 160967586) has the molecular formula C29H30Cl4F2N6O4S and a molecular weight of 738.47 g/mol. Its IUPAC name is 2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: 2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propane-2-sulfonamide
• PubChem CID: 160967586
• Molecular Formula: C29H30Cl4F2N6O4S
• Molecular Weight: 738.47 g/mol
• Exact Mass: 736.08
• IUPAC Name: 2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propane-2-sulfonamide
• SMILES: CC(C)S(=O)(=O)Nc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.Nc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
• InChI: InChI=1S/C16H18Cl2FN3O3S.C13H12Cl2FN3O/c1-9(2)26(24,25)20-13-7-10(12(19)8-11(13)17)14-15(18)21-5-3-4-6-22(21)16(14)23;14-8-6-9(16)7(5-10(8)17)11-12(15)18-3-1-2-4-19(18)13(11)20/h7-9,20H,3-6H2,1-2H3;5-6H,1-4,17H2
• InChIKey: SXVFWVZHUVJPQR-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 126.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.47
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propane-2-sulfonamide?

The IUPAC name of 2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propane-2-sulfonamide (CID 160967586) is 2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propane-2-sulfonamide.

What is the SMILES notation for 2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propane-2-sulfonamide?

The canonical SMILES for 2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.Nc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.

What is the InChIKey of 2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propane-2-sulfonamide?

The InChIKey is SXVFWVZHUVJPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2FN3O3S.C13H12Cl2FN3O/c1-9(2)26(24,25)20-13-7-10(12(19)8-11(13)17)14-15(18)21-5-3-4-6-22(21)16(14)23;14-8-6-9(16)7(5-10(8)17)11-12(15)18-3-1-2-4-19(18)13(11)20/h7-9,20H,3-6H2,1-2H3;5-6H,1-4,17H2.

What are the key properties of 2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propane-2-sulfonamide?

2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propane-2-sulfonamide has a molecular weight of 738.47 g/mol, XLogP of 6.85, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propane-2-sulfonamide is sourced from PubChem (CID 160967586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).